Details of the Drug

General Information of Drug (ID: DMVPWML)

Drug Name

2,4'-Diacetoxy-5,3'-di-(2-propenyl)-biphenyl

Synonyms

CHEMBL570311; Diacetylhonokiol; SCHEMBL18313888; BDBM50295922

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

350.4

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H22O4
IUPAC Name: [4-(2-acetyloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] acetate
Canonical SMILES: CC(=O)OC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)OC(=O)C)CC=C
InChI: InChI=1S/C22H22O4/c1-5-7-17-9-11-22(26-16(4)24)20(13-17)18-10-12-21(25-15(3)23)19(14-18)8-6-2/h5-6,9-14H,1-2,7-8H2,3-4H3
InChIKey: XNFZWGDLKCJOLJ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
LOX-5 messenger RNA (ALOX5 mRNA)	DTT	ALOX5	9.43E-03	0.14	0.28

Molecular Expression Atlas (MEA)

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References

1	Design and synthesis of ten biphenyl-neolignan derivatives and their in vitro inhibitory potency against cyclooxygenase-1/2 activity and 5-lipoxyge... Bioorg Med Chem. 2009 Jul 1;17(13):4459-65.